N-(1H-1,3-benzodiazol-2-ylmethyl)-1-ethyl-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine

• ChemBase ID: 507433
• Molecular Formular: C22H29N5
• Molecular Mass: 363.49916
• Monoisotopic Mass: 363.24229595
• SMILES: c1(nc2c([nH]1)cccc2)CN(C1CCN(CC1)CC)CCc1ncccc1
• Canonical SMILES: CCN1CCC(CC1)N(Cc1nc2c([nH]1)cccc2)CCc1ccccn1
• InChI: InChI=1S/C22H29N5/c1-2-26-14-11-19(12-15-26)27(16-10-18-7-5-6-13-23-18)17-22-24-20-8-3-4-9-21(20)25-22/h3-9,13,19H,2,10-12,14-17H2,1H3,(H,24,25)
• InChIKey: WXYSABOOMJTPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-1-ethyl-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-1-ethyl-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-1-ethyl-N-(2-pyridin-2-ylethyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.949578
• LogD (pH = 7.4): 0.43028253
• Log P: 2.4829667
• Molar Refractivity: 109.6708 cm^3
• Polarizability: 44.074482 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.483825

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -2.32
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 7